ATC version 2.0, date: Aug7

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/atc/ElectronChargeDensity.cpp

@@ -0,0 +1,127 @@
+#include "ElectronChargeDensity.h"
+#include "ATC_Error.h"
+
+#include <iostream>
+#include <fstream>
+
+using ATC_Utility::command_line;
+using ATC_Utility::str2dbl;
+using ATC_Utility::str2int;
+
+namespace ATC {
+ElectronChargeDensityInterpolation::ElectronChargeDensityInterpolation(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronChargeDensity(), n_()
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  int npts = 0;
+  double coef = 1.;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue; 
+    if (line[0] == "end") return;
+    else if (line[0] == "scale") coef = str2dbl(line[1]);
+    else if (line[0] == "number_of_points") {
+      npts = str2int(line[1]);
+      n_.initialize(npts,fileId,coef);
+    }
+  }
+}
+
+ElectronChargeDensityLinear::ElectronChargeDensityLinear(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronChargeDensity()
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue; 
+    if (line[0] == "end") return;
+    double value = str2dbl(line[1]);
+    if (line[0] == "coefficient") {
+      C_ = value;
+      parameters["coefficient"] = C_;
+    }
+  }
+}
+
+ElectronChargeDensityExponential::ElectronChargeDensityExponential(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronChargeDensity(),
+  intrinsicConcentration_(0),
+  intrinsicEnergy_(0),
+  referenceTemperature_(0)
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue; 
+    if (line[0] == "end") return;
+    double value = str2dbl(line[1]);
+    if (line[0] == "intrinsic_concentration") {
+      intrinsicConcentration_ = value;
+      parameters["intrinsic_concentration"] = intrinsicConcentration_;
+    }
+    else if (line[0] == "intrinsic_energy") {
+      intrinsicEnergy_ = value;
+      parameters["intrinsic_energy"] = intrinsicEnergy_;
+    }
+    else if (line[0] == "reference_temperature") {
+      referenceTemperature_ = value;
+      parameters["reference_temperature"] = referenceTemperature_;
+    }
+    else {
+      throw ATC_Error( "unrecognized material function "+line[0]);
+    }
+  }
+}
+
+ElectronChargeDensityFermiDirac::ElectronChargeDensityFermiDirac(
+  fstream &fileId, map<string,double> & parameters) 
+  : ElectronChargeDensity(),
+  Ef_(0),
+    referenceTemperature_(0),
+    Ed_(0), Nd_(0), Eb_(0),
+    hasReferenceTemperature_(false),
+    donorIonization_(false)
+{
+  if (!fileId.is_open()) throw ATC_Error("cannot open material file");
+  vector<string> line;
+  while(fileId.good()) {
+    command_line(fileId, line);
+    if (line.size() == 0) continue; 
+    if (line[0] == "end") return;
+    double value = str2dbl(line[1]);
+    if (line[0] == "fermi_energy") {
+      Ef_ = value;
+      parameters["fermi_energy"] = Ef_;
+    }
+    else if (line[0] == "reference_temperature") {
+      hasReferenceTemperature_ = true;
+      referenceTemperature_ = value;
+      parameters["reference_temperature"] = referenceTemperature_;
+    }
+    else if (line[0] == "band_edge") {
+      Eb_ = value;
+      parameters["band_edge_potential"] = Eb_;
+    }
+    else if (line[0] == "donor_ionization_energy") {
+      donorIonization_ = true;
+      Ed_ = value;
+      parameters["donor_ionization_energy"] = Ed_;
+    }
+    else if (line[0] == "donor_concentration") {
+      donorIonization_ = true;
+      Nd_ = value;
+      parameters["donor_concentration"] = Nd_; 
+    }
+    else {
+      throw ATC_Error( "unrecognized material function "+line[0]);
+    }
+  }
+}
+
+}